[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]-[3-(imidazol-1-ylmethyl)phenyl]azanium

C22H27N6O+ — CID 144713190

IUPAC[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]-[3-(imidazol-1-ylmethyl)phenyl]azanium
SMILESN/C(=[NH+]\c1cccc(Cn2ccnc2)c1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C22H26N6O/c23-21(27-18-8-4-5-16(13-18)14-28-12-11-24-15-28)20-19(9-10-25-22(20)29)26-17-6-2-1-3-7-17/h4-5,8-13,15,17H,1-3,6-7,14H2,(H2,23,27)(H2,25,26,29)/p+1
InChIKeyCKPQHZAFOOXDAY-UHFFFAOYSA-O
MW391.50 g/mol
LogP1.48
Rot. Bonds6

About [amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]-[3-(imidazol-1-ylmethyl)phenyl]azanium

[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]-[3-(imidazol-1-ylmethyl)phenyl]azanium (PubChem CID 144713190) has the molecular formula C22H27N6O+ and a molecular weight of 391.50 g/mol. Its IUPAC name is [amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]-[3-(imidazol-1-ylmethyl)phenyl]azanium.

Molecular Properties

Compound Name[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]-[3-(imidazol-1-ylmethyl)phenyl]azanium
PubChem CID144713190
Molecular FormulaC22H27N6O+
Molecular Weight391.50 g/mol
Exact Mass391.22
IUPAC Name[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]-[3-(imidazol-1-ylmethyl)phenyl]azanium
SMILESN/C(=[NH+]\c1cccc(Cn2ccnc2)c1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C22H26N6O/c23-21(27-18-8-4-5-16(13-18)14-28-12-11-24-15-28)20-19(9-10-25-22(20)29)26-17-6-2-1-3-7-17/h4-5,8-13,15,17H,1-3,6-7,14H2,(H2,23,27)(H2,25,26,29)/p+1
InChIKeyCKPQHZAFOOXDAY-UHFFFAOYSA-O
XLogP1.48
TPSA102.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]-[3-(imidazol-1-ylmethyl)phenyl]azanium?
The IUPAC name of [amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]-[3-(imidazol-1-ylmethyl)phenyl]azanium (CID 144713190) is [amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]-[3-(imidazol-1-ylmethyl)phenyl]azanium.
What is the SMILES notation for [amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]-[3-(imidazol-1-ylmethyl)phenyl]azanium?
The canonical SMILES for [amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]-[3-(imidazol-1-ylmethyl)phenyl]azanium is N/C(=[NH+]\c1cccc(Cn2ccnc2)c1)c1c(NC2CCCCC2)cc[nH]c1=O.
What is the InChIKey of [amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]-[3-(imidazol-1-ylmethyl)phenyl]azanium?
The InChIKey is CKPQHZAFOOXDAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N6O/c23-21(27-18-8-4-5-16(13-18)14-28-12-11-24-15-28)20-19(9-10-25-22(20)29)26-17-6-2-1-3-7-17/h4-5,8-13,15,17H,1-3,6-7,14H2,(H2,23,27)(H2,25,26,29)/p+1.
What are the key properties of [amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]-[3-(imidazol-1-ylmethyl)phenyl]azanium?
[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]-[3-(imidazol-1-ylmethyl)phenyl]azanium has a molecular weight of 391.50 g/mol, XLogP of 1.48, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]-[3-(imidazol-1-ylmethyl)phenyl]azanium is sourced from PubChem (CID 144713190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).